data_HIF
# 
_chem_comp.id                                    HIF 
_chem_comp.name                                  FE(III)-(4-MESOPORPHYRINONE) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H36 Fe N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        636.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HIF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1KOK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
HIF FE   FE    FE 0 0 N N N 28.242 92.452 52.235 ? ? ? FE   HIF 1  
HIF NA   "N A" N  0 1 Y N N 29.204 94.137 51.722 ? ? ? NA   HIF 2  
HIF NB   "N B" N  0 1 Y N N 29.362 92.349 53.893 ? ? ? NB   HIF 3  
HIF NC   "N C" N  0 1 Y N N 27.175 90.892 52.865 ? ? ? NC   HIF 4  
HIF ND   "N D" N  0 1 N N N 27.073 92.619 50.615 ? ? ? ND   HIF 5  
HIF C1A  C1A   C  0 1 Y N N 28.990 94.908 50.585 ? ? ? C1A  HIF 6  
HIF CHA  CHA   C  0 1 Y N N 28.075 94.620 49.568 ? ? ? CHA  HIF 7  
HIF C4D  C4D   C  0 1 Y N N 27.217 93.528 49.563 ? ? ? C4D  HIF 8  
HIF C1B  C1B   C  0 1 Y N N 30.339 93.251 54.318 ? ? ? C1B  HIF 9  
HIF CHB  CHB   C  0 1 Y N N 30.714 94.419 53.666 ? ? ? CHB  HIF 10 
HIF C4A  C4A   C  0 1 Y N N 30.190 94.821 52.443 ? ? ? C4A  HIF 11 
HIF C1C  C1C   C  0 1 Y N N 27.471 90.062 53.948 ? ? ? C1C  HIF 12 
HIF CHC  CHC   C  0 1 Y N N 28.478 90.259 54.879 ? ? ? CHC  HIF 13 
HIF C4B  C4B   C  0 1 Y N N 29.354 91.336 54.867 ? ? ? C4B  HIF 14 
HIF C1D  C1D   C  0 1 Y N N 26.021 91.780 50.245 ? ? ? C1D  HIF 15 
HIF CHD  CHD   C  0 1 Y N N 25.469 90.770 51.045 ? ? ? CHD  HIF 16 
HIF C4C  C4C   C  0 1 Y N N 26.010 90.402 52.274 ? ? ? C4C  HIF 17 
HIF C2A  C2A   C  0 1 N N N 29.840 96.079 50.610 ? ? ? C2A  HIF 18 
HIF CAA  CAA   C  0 1 N N N 29.876 97.174 49.550 ? ? ? CAA  HIF 19 
HIF C3A  C3A   C  0 1 N N N 30.587 96.022 51.742 ? ? ? C3A  HIF 20 
HIF CMA  CMA   C  0 1 N N N 31.671 97.010 52.162 ? ? ? CMA  HIF 21 
HIF CBA  CBA   C  0 1 N N N 28.699 98.134 49.635 ? ? ? CBA  HIF 22 
HIF CGA  CGA   C  0 1 N N N 28.695 99.130 48.497 ? ? ? CGA  HIF 23 
HIF O1A  O1A   O  0 1 N N N 29.724 99.812 48.310 ? ? ? O1A  HIF 24 
HIF O2A  O2A   O  0 1 N N N 27.668 99.229 47.792 ? ? ? O2A  HIF 25 
HIF C2B  C2B   C  0 1 Y N N 30.972 92.771 55.537 ? ? ? C2B  HIF 26 
HIF CMB  CMB   C  0 1 N N N 32.087 93.484 56.293 ? ? ? CMB  HIF 27 
HIF C3B  C3B   C  0 1 Y N N 30.366 91.595 55.886 ? ? ? C3B  HIF 28 
HIF CAB  CAB   C  0 1 N N N 30.661 90.792 56.995 ? ? ? CAB  HIF 29 
HIF CBB  CBB   C  0 1 N N N 31.981 90.197 57.212 ? ? ? CBB  HIF 30 
HIF C2C  C2C   C  0 1 N N S 26.533 88.809 53.937 ? ? ? C2C  HIF 31 
HIF CAC  CAC   C  0 1 N N N 27.171 87.608 53.429 ? ? ? CAC  HIF 32 
HIF CBC  CBC   C  0 1 N N N 27.942 87.658 52.162 ? ? ? CBC  HIF 33 
HIF CIF  CIF   C  0 1 N N N 25.912 88.523 55.449 ? ? ? CIF  HIF 34 
HIF C3C  C3C   C  0 1 N N N 25.345 89.179 52.965 ? ? ? C3C  HIF 35 
HIF OMC  OMC   O  0 1 N N N 24.357 88.615 52.743 ? ? ? OMC  HIF 36 
HIF C2D  C2D   C  0 1 Y N N 25.607 92.091 48.884 ? ? ? C2D  HIF 37 
HIF CMD  CMD   C  0 1 N N N 24.579 91.294 48.087 ? ? ? CMD  HIF 38 
HIF C3D  C3D   C  0 1 Y N N 26.330 93.172 48.461 ? ? ? C3D  HIF 39 
HIF CAD  CAD   C  0 1 N N N 26.255 93.844 47.084 ? ? ? CAD  HIF 40 
HIF CBD  CBD   C  0 1 N N N 25.357 95.076 47.140 ? ? ? CBD  HIF 41 
HIF CGD  CGD   C  0 1 N N N 25.207 95.774 45.800 ? ? ? CGD  HIF 42 
HIF O1D  O1D   O  0 1 N N N 24.510 96.812 45.756 ? ? ? O1D  HIF 43 
HIF O2D  O2D   O  0 1 N N N 25.774 95.290 44.794 ? ? ? O2D  HIF 44 
HIF HHA  HHA   H  0 1 N N N 28.026 95.305 48.705 ? ? ? HHA  HIF 45 
HIF HHB  HHB   H  0 1 N N N 31.469 95.063 54.146 ? ? ? HHB  HIF 46 
HIF HHC  HHC   H  0 1 N N N 28.589 89.510 55.681 ? ? ? HHC  HIF 47 
HIF HHD  HHD   H  0 1 N N N 24.568 90.240 50.691 ? ? ? HHD  HIF 48 
HIF HAA1 1HAA  H  0 0 N N N 30.842 97.728 49.586 ? ? ? HAA1 HIF 49 
HIF HAA2 2HAA  H  0 0 N N N 29.954 96.733 48.528 ? ? ? HAA2 HIF 50 
HIF HMA1 1HMA  H  0 0 N N N 31.977 97.936 51.621 ? ? ? HMA1 HIF 51 
HIF HMA2 2HMA  H  0 0 N N N 31.415 97.327 53.199 ? ? ? HMA2 HIF 52 
HIF HMA3 3HMA  H  0 0 N N N 32.600 96.409 52.298 ? ? ? HMA3 HIF 53 
HIF HBA1 1HBA  H  0 0 N N N 27.731 97.583 49.693 ? ? ? HBA1 HIF 54 
HIF HBA2 2HBA  H  0 0 N N N 28.668 98.649 50.623 ? ? ? HBA2 HIF 55 
HIF H2A  H2A   H  0 1 N N N 27.665 99.854 47.077 ? ? ? H2A  HIF 56 
HIF HMB1 1HMB  H  0 0 N N N 32.572 93.116 57.227 ? ? ? HMB1 HIF 57 
HIF HMB2 2HMB  H  0 0 N N N 32.906 93.662 55.558 ? ? ? HMB2 HIF 58 
HIF HMB3 3HMB  H  0 0 N N N 31.716 94.513 56.510 ? ? ? HMB3 HIF 59 
HIF HAB1 1HAB  H  0 0 N N N 30.401 91.374 57.909 ? ? ? HAB1 HIF 60 
HIF HAB2 2HAB  H  0 0 N N N 29.912 89.965 57.019 ? ? ? HAB2 HIF 61 
HIF HBB1 1HBB  H  0 0 N N N 32.215 89.557 58.094 ? ? ? HBB1 HIF 62 
HIF HBB2 2HBB  H  0 0 N N N 32.240 89.614 56.297 ? ? ? HBB2 HIF 63 
HIF HBB3 3HBB  H  0 0 N N N 32.729 91.023 57.187 ? ? ? HBB3 HIF 64 
HIF HAC1 1HAC  H  0 0 N N N 27.830 87.194 54.227 ? ? ? HAC1 HIF 65 
HIF HAC2 2HAC  H  0 0 N N N 26.398 86.808 53.341 ? ? ? HAC2 HIF 66 
HIF HBC1 1HBC  H  0 0 N N N 28.432 86.735 51.771 ? ? ? HBC1 HIF 67 
HIF HBC2 2HBC  H  0 0 N N N 27.282 88.072 51.363 ? ? ? HBC2 HIF 68 
HIF HBC3 3HBC  H  0 0 N N N 28.714 88.457 52.250 ? ? ? HBC3 HIF 69 
HIF HIF1 1HIF  H  0 0 N N N 25.243 87.630 55.441 ? ? ? HIF1 HIF 70 
HIF HIF2 2HIF  H  0 0 N N N 26.717 88.428 56.214 ? ? ? HIF2 HIF 71 
HIF HIF3 3HIF  H  0 0 N N N 25.394 89.421 55.859 ? ? ? HIF3 HIF 72 
HIF HMD1 1HMD  H  0 0 N N N 24.262 91.532 47.044 ? ? ? HMD1 HIF 73 
HIF HMD2 2HMD  H  0 0 N N N 24.922 90.233 48.086 ? ? ? HMD2 HIF 74 
HIF HMD3 3HMD  H  0 0 N N N 23.652 91.252 48.705 ? ? ? HMD3 HIF 75 
HIF HAD1 1HAD  H  0 0 N N N 27.267 94.086 46.685 ? ? ? HAD1 HIF 76 
HIF HAD2 2HAD  H  0 0 N N N 25.930 93.130 46.291 ? ? ? HAD2 HIF 77 
HIF HBD1 1HBD  H  0 0 N N N 24.359 94.818 47.565 ? ? ? HBD1 HIF 78 
HIF HBD2 2HBD  H  0 0 N N N 25.712 95.789 47.919 ? ? ? HBD2 HIF 79 
HIF H2D  H2D   H  0 1 N N N 25.680 95.726 43.955 ? ? ? H2D  HIF 80 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HIF FE  NA   SING N N 1  
HIF FE  NB   SING N N 2  
HIF FE  NC   SING N N 3  
HIF FE  ND   SING N N 4  
HIF NA  C1A  DOUB Y N 5  
HIF NA  C4A  SING Y N 6  
HIF NB  C1B  SING N N 7  
HIF NB  C4B  SING N N 8  
HIF NC  C1C  SING Y N 9  
HIF NC  C4C  DOUB Y N 10 
HIF ND  C4D  SING N N 11 
HIF ND  C1D  SING N N 12 
HIF C1A CHA  SING Y N 13 
HIF C1A C2A  SING N N 14 
HIF CHA C4D  DOUB Y N 15 
HIF CHA HHA  SING N N 16 
HIF C4D C3D  SING Y N 17 
HIF C1B CHB  SING Y N 18 
HIF C1B C2B  DOUB Y N 19 
HIF CHB C4A  DOUB Y N 20 
HIF CHB HHB  SING N N 21 
HIF C4A C3A  SING N N 22 
HIF C1C CHC  DOUB Y N 23 
HIF C1C C2C  SING N N 24 
HIF CHC C4B  SING Y N 25 
HIF CHC HHC  SING N N 26 
HIF C4B C3B  DOUB Y N 27 
HIF C1D CHD  DOUB Y N 28 
HIF C1D C2D  SING Y N 29 
HIF CHD C4C  SING Y N 30 
HIF CHD HHD  SING N N 31 
HIF C4C C3C  SING N N 32 
HIF C2A CAA  SING N N 33 
HIF C2A C3A  DOUB N N 34 
HIF CAA CBA  SING N N 35 
HIF CAA HAA1 SING N N 36 
HIF CAA HAA2 SING N N 37 
HIF C3A CMA  SING N N 38 
HIF CMA HMA1 SING N N 39 
HIF CMA HMA2 SING N N 40 
HIF CMA HMA3 SING N N 41 
HIF CBA CGA  SING N N 42 
HIF CBA HBA1 SING N N 43 
HIF CBA HBA2 SING N N 44 
HIF CGA O1A  DOUB N N 45 
HIF CGA O2A  SING N N 46 
HIF O2A H2A  SING N N 47 
HIF C2B CMB  SING N N 48 
HIF C2B C3B  SING Y N 49 
HIF CMB HMB1 SING N N 50 
HIF CMB HMB2 SING N N 51 
HIF CMB HMB3 SING N N 52 
HIF C3B CAB  SING N N 53 
HIF CAB CBB  SING N N 54 
HIF CAB HAB1 SING N N 55 
HIF CAB HAB2 SING N N 56 
HIF CBB HBB1 SING N N 57 
HIF CBB HBB2 SING N N 58 
HIF CBB HBB3 SING N N 59 
HIF C2C CAC  SING N N 60 
HIF C2C CIF  SING N N 61 
HIF C2C C3C  SING N N 62 
HIF CAC CBC  SING N N 63 
HIF CAC HAC1 SING N N 64 
HIF CAC HAC2 SING N N 65 
HIF CBC HBC1 SING N N 66 
HIF CBC HBC2 SING N N 67 
HIF CBC HBC3 SING N N 68 
HIF CIF HIF1 SING N N 69 
HIF CIF HIF2 SING N N 70 
HIF CIF HIF3 SING N N 71 
HIF C3C OMC  DOUB N N 72 
HIF C2D CMD  SING N N 73 
HIF C2D C3D  DOUB Y N 74 
HIF CMD HMD1 SING N N 75 
HIF CMD HMD2 SING N N 76 
HIF CMD HMD3 SING N N 77 
HIF C3D CAD  SING N N 78 
HIF CAD CBD  SING N N 79 
HIF CAD HAD1 SING N N 80 
HIF CAD HAD2 SING N N 81 
HIF CBD CGD  SING N N 82 
HIF CBD HBD1 SING N N 83 
HIF CBD HBD2 SING N N 84 
HIF CGD O1D  DOUB N N 85 
HIF CGD O2D  SING N N 86 
HIF O2D H2D  SING N N 87 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
HIF InChI            InChI                1.02b 
;InChI=1/C34H38N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+2/p-2/t34-;/m0./s1/fC34H36N4O5.Fe/h39,41H;/q-2;m/b23-13-,24-13-,25-14-,26-15-,27-15-,28-16-,29-14-,30-16-;/rC34H36FeN4O5/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(40)41)26-15-27-22(10-12-32(42)43)19(5)25-14-29-33(44)34(6,8-2)30-16-28(20)38(23)35(36(24)26,37(25)27)39(29)30/h13-16H,7-12H2,1-6H3,(H,40,41)(H,42,43)/t34-/m0/s1/f/h40,42H
;
HIF InChIKey         InChI                1.02b SHNLHGIXEIAKPY-GNPFTESCDK 
HIF SMILES_CANONICAL CACTVS               3.341 CCc1c(C)c2C=C3N|4=C(C=c5n6[Fe]7|4|N8=C(C=c6c(C)c5CCC(O)=O)C(=O)[C@@](C)(CC)C8=Cc1n27)C(=C3C)CCC(O)=O 
HIF SMILES           CACTVS               3.341 CCc1c(C)c2C=C3N|4=C(C=c5n6[Fe]7|4|N8=C(C=c6c(C)c5CCC(O)=O)C(=O)[C](C)(CC)C8=Cc1n27)C(=C3C)CCC(O)=O 
HIF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C 
HIF SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C 
# 
